[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate

C28H48O16 — CID 90111027

IUPAC[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C28H48O16/c1-5-9-17(31)39-14-16-24(41-18(32)10-6-2)25(42-19(33)11-7-3)26(43-20(34)12-8-4)28(40-16)44-27(38)23(37)22(36)21(35)15(30)13-29/h15-16,21-30,35-38H,5-14H2,1-4H3/t15-,16-,21-,22+,23+,24-,25+,26+,27?,28+/m1/s1
InChIKeyAHQYBYATJMUARV-BTIBYNBVSA-N
MW640.68 g/mol
LogP-1.04
Rot. Bonds20

About [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate

[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate (PubChem CID 90111027) has the molecular formula C28H48O16 and a molecular weight of 640.68 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
PubChem CID90111027
Molecular FormulaC28H48O16
Molecular Weight640.68 g/mol
Exact Mass640.29
IUPAC Name[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate
SMILESCCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC
InChIInChI=1S/C28H48O16/c1-5-9-17(31)39-14-16-24(41-18(32)10-6-2)25(42-19(33)11-7-3)26(43-20(34)12-8-4)28(40-16)44-27(38)23(37)22(36)21(35)15(30)13-29/h15-16,21-30,35-38H,5-14H2,1-4H3/t15-,16-,21-,22+,23+,24-,25+,26+,27?,28+/m1/s1
InChIKeyAHQYBYATJMUARV-BTIBYNBVSA-N
XLogP-1.04
TPSA245.04 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate with MolForge

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Related Compounds

[(2S,3S,4S,5R,6R)-3-hexadecanoyloxy-2-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-5-hexanoyloxy-6-(hexanoyloxymethyl)oxan-4-yl] hexadecanoate
CID 90112619
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-3,4,5-tri(octanoyloxy)oxan-2-yl]methyl octanoate
CID 90109088
[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S)-1,2,3,4,5,6-hexahydroxyhexoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 86717251
[(2S,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2S,3R)-1,2,3,4-tetrahydroxybutoxy]oxan-3-yl] octanoate
CID 90110480
[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3S,4S,5R,6R)-2-[(4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 71474193
[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]oxan-3-yl] octanoate
CID 162645309
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5S)-1,2,3,4,5,6-hexahydroxy-7-methyloct-6-enoxy]-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-3-yl] octanoate
CID 151069994
[(2R,3S,4S,5R,6S)-3,4,5-tri(butanoyloxy)-6-methoxyoxan-2-yl]methyl butanoate
CID 146662906
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate (CID 90111027) is [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate is CCCC(=O)OC[C@H]1O[C@@H](OC(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@@H]1OC(=O)CCC.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate?
The InChIKey is AHQYBYATJMUARV-BTIBYNBVSA-N. The full InChI is InChI=1S/C28H48O16/c1-5-9-17(31)39-14-16-24(41-18(32)10-6-2)25(42-19(33)11-7-3)26(43-20(34)12-8-4)28(40-16)44-27(38)23(37)22(36)21(35)15(30)13-29/h15-16,21-30,35-38H,5-14H2,1-4H3/t15-,16-,21-,22+,23+,24-,25+,26+,27?,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate?
[(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate has a molecular weight of 640.68 g/mol, XLogP of -1.04, 20 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4,5-tri(butanoyloxy)-6-[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]oxan-2-yl]methyl butanoate is sourced from PubChem (CID 90111027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).